mirror of
https://github.com/OpenFreeEnergy/openfe.git
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c4951c0e54
* Update gpu-runner.yaml * test on a g4dn.xlarge @ 53 cents an hour * testing on a p2.xlarge @ 90 cents an hour * Update gpu-runner.yaml * Update gpu-runner.yaml * update AMI to correct region (still the 'Deep Learning Base OSS Nvidia Driver GPU AMI' AMI) * fix default shell, yolo that there is no syntax issues * use the _REAL_ correct default shell * Add a timeout of 12 hrs instead of the default 6 * Added oe toolkit + espaloma_charge to GPU env for testing * fix channel name * got a download error on the cudatoolkit shim which we don't want anyway --------- Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
48 lines
839 B
YAML
48 lines
839 B
YAML
name: openfe_env
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channels:
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- conda-forge
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dependencies:
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- duecredit<0.10
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- kartograf>=1.0.0
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- lomap2>=3.0.0
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- numpy
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- networkx
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- rdkit
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- packaging
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- pip
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- pytest
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- pytest-xdist
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- pytest-cov
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- pytest-rerunfailures
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- pydantic >=1.10.17
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- pyyaml
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- coverage
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- cinnabar ~=0.4.0
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- openff-toolkit>=0.13.0
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- openff-nagl-base >=0.3.3
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- openff-units==0.2.0
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- pint<0.22
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- openff-models>=0.0.5
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- openfe-analysis>=0.2.0
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- click
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- typing-extensions
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- openmm >=8.0.0,!=8.1.0
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- openmmtools
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- openmmforcefields
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- perses
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- pooch
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- py3dmol
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- plugcli
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- tqdm
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- pygraphviz
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# Issue #443
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- pymbar<4.0
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# docs
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- autodoc-pydantic<2.0
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- pydata-sphinx-theme
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- sphinx-click
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- pip:
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- sphinx-toolbox
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- openff-nagl-models>=0.1.2
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- git+https://github.com/OpenFreeEnergy/gufe@main
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